(2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C41H49N7O5 — CID 145011616

About (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

(2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 145011616) has the molecular formula C41H49N7O5 and a molecular weight of 719.89 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 145011616
• Molecular Formula: C41H49N7O5
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.38
• IUPAC Name: (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCCOC(=O)NC(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccccc4C(C)C)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C41H49N7O5/c1-5-6-7-12-25-52-41(51)46-39(42)29-16-19-31(20-17-29)44-27-37-45-33-26-30(18-21-34(33)47(37)4)40(50)48(36-15-10-11-23-43-36)24-22-38(49)53-35-14-9-8-13-32(35)28(2)3/h8-11,13-21,23,26,28,39,44H,5-7,12,22,24-25,27,42H2,1-4H3,(H,46,51)
• InChIKey: QCXQZGVZAPQNDF-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 145011616) is (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCOC(=O)NC(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccccc4C(C)C)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is QCXQZGVZAPQNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N7O5/c1-5-6-7-12-25-52-41(51)46-39(42)29-16-19-31(20-17-29)44-27-37-45-33-26-30(18-21-34(33)47(37)4)40(50)48(36-15-10-11-23-43-36)24-22-38(49)53-35-14-9-8-13-32(35)28(2)3/h8-11,13-21,23,26,28,39,44H,5-7,12,22,24-25,27,42H2,1-4H3,(H,46,51).

What are the key properties of (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

(2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 719.89 g/mol, XLogP of 7.61, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-propan-2-ylphenyl) 3-[[2-[[4-[amino-(hexoxycarbonylamino)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 145011616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).